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Compile Data Set for Download or QSAR

Found 15170 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor X'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50378854
PNG
(IDRAPARINUX SODIUM)
Show SMILES CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3OS([O-])(=O)=O)[C@H](OC)[C@H]2OC)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]1OS([O-])(=O)=O
Show InChI InChI=1S/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/p-9/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36+,37-,38-/m1/s1
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n/an/an/a 1n/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to antithrombin 3


J Med Chem 53: 6243-74 (2010)


Article DOI: 10.1021/jm100146h
BindingDB Entry DOI: 10.7270/Q2CR5VBB
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50421408
PNG
(CHEMBL2303815)
Show SMILES CO[C@H]1O[C@@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@H](O[C@H]3O[C@@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H]([C@@H](O[C@H]5O[C@@H](COS(O)(=O)=O)[C@@H](OC)[C@H](OC)[C@@H]5OC)[C@H](OC)[C@@H]4OC)C(O)=O)[C@H](OS(O)(=O)=O)[C@@H]3OS(O)(=O)=O)[C@H](OC)[C@H]2OC)C(O)=O)[C@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O
Show InChI InChI=1S/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13-,14-,15+,16+,17+,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28-,29+,30-,31-,34-,35+,36+,37+,38+/m0/s1
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n/an/an/a 1.90n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against antithrombin III (AT III) was determined by fluorescence spectroscopy


Bioorg Med Chem Lett 7: 1507-1510 (1997)


Article DOI: 10.1016/S0960-894X(97)00252-7
BindingDB Entry DOI: 10.7270/Q2JD4X9F
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50421407
PNG
(CHEMBL2303814)
Show SMILES CO[C@H]1O[C@@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@H](O[C@H]3O[C@@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H]([C@@H](C[C@H]5O[C@@H](COS(O)(=O)=O)[C@@H](OC)[C@H](OC)[C@@H]5OC)[C@H](OC)[C@@H]4OC)C(O)=O)[C@H](OS(O)(=O)=O)[C@@H]3OS(O)(=O)=O)[C@H](OC)[C@H]2OC)C(O)=O)[C@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O
Show InChI InChI=1S/C39H66O48S7/c1-65-18-13(9-14-20(66-2)24(68-4)21(67-3)15(76-14)10-73-88(44,45)46)19(34(40)41)79-37(30(18)70-6)80-23-17(12-75-90(50,51)52)78-39(33(87-94(62,63)64)28(23)85-92(56,57)58)82-26-25(69-5)31(71-7)38(83-29(26)35(42)43)81-22-16(11-74-89(47,48)49)77-36(72-8)32(86-93(59,60)61)27(22)84-91(53,54)55/h13-33,36-39H,9-12H2,1-8H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t13-,14+,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33-,36-,37-,38+,39+/m0/s1
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n/an/an/a 2.80n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against antithrombin III (AT III) was determined by fluorescence spectroscopy


Bioorg Med Chem Lett 7: 1507-1510 (1997)


Article DOI: 10.1016/S0960-894X(97)00252-7
BindingDB Entry DOI: 10.7270/Q2JD4X9F
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303364
PNG
(1-(4-((Benzo[d]oxazol-2-ylthio)methyl)phenyl)-3,3-...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CSc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C21H20N2O3S/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-27-20-22-16-7-5-6-8-17(16)26-20/h5-12H,3-4,13H2,1-2H3
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n/an/an/a 3n/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50324743
PNG
((3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DIC...)
Show SMILES FC(F)CN1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)/t16-,17-/m0/s1
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n/an/an/a 3.70n/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to factor 10a


Bioorg Med Chem Lett 20: 5313-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.126
BindingDB Entry DOI: 10.7270/Q2542NSG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50324743
PNG
((3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DIC...)
Show SMILES FC(F)CN1C[C@@H]([C@H](C1)C(=O)Nc1ccc(cc1F)-n1ccccc1=O)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)/t16-,17-/m0/s1
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n/an/an/a 3.70n/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to factor 10a


Bioorg Med Chem Lett 20: 5313-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.126
BindingDB Entry DOI: 10.7270/Q2542NSG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50369253
PNG
(CHEMBL1909451)
Show SMILES CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]2O[C@H]([C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H](COS([O-])(=O)=O)[C@H](OC)[C@@H](OC)[C@@H]5NS([O-])(=O)=O)[C@@H](OC)[C@@H]4OC)C([O-])=O)[C@@H](OS([O-])(=O)=O)[C@@H]3OS([O-])(=O)=O)[C@@H](OC)[C@@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](OC)[C@H]1NS([O-])(=O)=O
Show InChI InChI=1S/C37H64N2O50S8/c1-68-16-11(8-75-92(50,51)52)79-34(15(19(16)69-2)39-91(47,48)49)83-23-21(71-4)28(73-6)35(85-26(23)31(40)41)82-18-13(10-77-94(56,57)58)80-36(30(89-97(65,66)67)25(18)87-95(59,60)61)84-24-22(72-5)29(88-96(62,63)64)37(86-27(24)32(42)43)81-17-12(9-76-93(53,54)55)78-33(74-7)14(20(17)70-3)38-90(44,45)46/h11-30,33-39H,8-10H2,1-7H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/p-10/t11-,12+,13+,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,33+,34-,35-,36-,37-/m0/s1
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n/an/an/a 7n/an/an/an/an/a



Sanofi Recherche

Curated by ChEMBL


Assay Description
Dissociation constant for Antithrombin-III


J Med Chem 40: 1600-7 (1997)


Article DOI: 10.1021/jm960726z
BindingDB Entry DOI: 10.7270/Q2TH8NC2
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303363
PNG
(2-(4-(3,3-Diethyl-2,4-dioxoazetidin-1-yl)benzylthi...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CSc2nc3cc(ccc3o2)C(O)=O)cc1
Show InChI InChI=1S/C22H20N2O5S/c1-3-22(4-2)19(27)24(20(22)28)15-8-5-13(6-9-15)12-30-21-23-16-11-14(18(25)26)7-10-17(16)29-21/h5-11H,3-4,12H2,1-2H3,(H,25,26)
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n/an/an/a 9.5n/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235614
PNG
(3,3-diethyl-1-(4-tolyl)azetidine-2,4-dione | 3,3-d...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C14H17NO2/c1-4-14(5-2)12(16)15(13(14)17)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
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n/an/an/a 48.2n/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235612
PNG
(1-(4-chlorophenyl)-3,3-diethylazetidine-2,4-dione ...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C13H14ClNO2/c1-3-13(4-2)11(16)15(12(13)17)10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3
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n/an/an/a 57.9n/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50369254
PNG
(CHEMBL609990)
Show SMILES OC1OC(COS(=O)(=O)O[Na])C(OC2OC(C(OC3OC(COS(=O)(=O)O[Na])C(OC4OC(C(OC5OC(COS(=O)(=O)O[Na])C(O)C(O)C5NS(=O)(=O)O[Na])C(O)C4O)C([O-])=O)C(OS(=O)(=O)O[Na])C3OS(=O)(=O)O[Na])C(O)C2NS(=O)(=O)O[Na])C([O-])=O)C(O)C1NS(=O)(=O)O[Na]
Show InChI InChI=1S/C30H51N3O49S8.8Na/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-14(38)15(39)29(80-22(19)25(42)43)76-17-6(3-71-88(60,61)62)74-30(23(82-90(66,67)68)20(17)81-89(63,64)65)78-18-13(37)9(33-85(51,52)53)28(79-21(18)24(40)41)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47;;;;;;;;/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;/q;8*+1/p-10
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n/an/an/a 58n/an/an/an/an/a



Sanofi Recherche

Curated by ChEMBL


Assay Description
Dissociation constant for Antithrombin-III


J Med Chem 40: 1600-7 (1997)


Article DOI: 10.1021/jm960726z
BindingDB Entry DOI: 10.7270/Q2TH8NC2
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50033766
PNG
(CHEMBL3358149)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C207H289N51O56S6/c1-14-104(9)169(253-163(268)93-221-175(281)128(57-63-157(210)262)230-190(296)140(83-113-91-217-100-223-113)243-188(294)138(81-111-89-219-123-40-23-21-36-117(111)123)241-182(288)132(61-67-164(269)270)231-177(283)126(43-26-28-70-209)229-196(302)149(98-319)251-201(307)152-46-31-72-255(152)202(308)143(78-103(7)8)245-186(292)135(77-102(5)6)238-178(284)125(42-25-27-69-208)228-174(280)120-39-20-19-38-119(120)168-121-55-53-115(260)84-155(121)314-156-85-116(261)54-56-122(156)168)204(310)257-74-33-48-154(257)200(306)246-144(86-161(214)266)203(309)256-73-30-45-151(256)198(304)234-127(44-29-71-218-207(215)216)179(285)249-148(97-318)197(303)242-139(82-112-90-220-124-41-24-22-37-118(112)124)189(295)247-145(94-315)176(282)222-92-162(267)224-106(11)171(277)237-141(87-166(273)274)192(298)239-134(76-101(3)4)185(291)233-133(62-68-165(271)272)183(289)248-146(95-316)194(300)225-107(12)172(278)227-129(58-64-158(211)263)180(286)244-142(88-167(275)276)191(297)232-130(59-65-159(212)264)181(287)240-136(80-110-49-51-114(259)52-50-110)187(293)250-147(96-317)195(301)226-108(13)173(279)236-137(79-109-34-17-16-18-35-109)193(299)254-170(105(10)15-2)205(311)258-75-32-47-153(258)199(305)235-131(60-66-160(213)265)184(290)252-150(99-320)206(312)313/h16-24,34-41,49-56,84-85,89-91,100-108,125-154,169-170,219-220,259-260,315-320H,14-15,25-33,42-48,57-83,86-88,92-99,208-209H2,1-13H3,(H2,210,262)(H2,211,263)(H2,212,264)(H2,213,265)(H2,214,266)(H,217,223)(H,221,281)(H,222,282)(H,224,267)(H,225,300)(H,226,301)(H,227,278)(H,228,280)(H,229,302)(H,230,296)(H,231,283)(H,232,297)(H,233,291)(H,234,304)(H,235,305)(H,236,279)(H,237,277)(H,238,284)(H,239,298)(H,240,287)(H,241,288)(H,242,303)(H,243,294)(H,244,286)(H,245,292)(H,246,306)(H,247,295)(H,248,289)(H,249,285)(H,250,293)(H,251,307)(H,252,290)(H,253,268)(H,254,299)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,312,313)(H4,215,216,218)/t104-,105-,106-,107-,108-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,169-,170-/m0/s1
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n/an/an/a<100n/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to recombinant F13A (unknown origin) by microscale thermophoresis method


J Med Chem 57: 10355-65 (2014)


Article DOI: 10.1021/jm501058g
BindingDB Entry DOI: 10.7270/Q2PV6MZQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303365
PNG
(1-(2-((Benzo[d]oxazol-2-ylthio)methyl)phenyl)-3,3-...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccccc1CSc1nc2ccccc2o1
Show InChI InChI=1S/C21H20N2O3S/c1-3-21(4-2)18(24)23(19(21)25)16-11-7-5-9-14(16)13-27-20-22-15-10-6-8-12-17(15)26-20/h5-12H,3-4,13H2,1-2H3
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n/an/an/a 205n/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303362
PNG
(1-(2-((Benzo[d]thiazol-2-ylthio)methyl)phenyl)-3,3...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccccc1CSc1nc2ccccc2s1
Show InChI InChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)16-11-7-5-9-14(16)13-26-20-22-15-10-6-8-12-17(15)27-20/h5-12H,3-4,13H2,1-2H3
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n/an/an/a 283n/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303367
PNG
(1-(2-((5-Phenyl-1,3,4-oxadiazol-2-ylthio)methyl)ph...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccccc1CSc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3S/c1-3-22(4-2)19(26)25(20(22)27)17-13-9-8-12-16(17)14-29-21-24-23-18(28-21)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
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n/an/an/a 353n/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50084227
PNG
(2-(diethylamino)-5-methyl-4-oxo-4H-thieno[2,3-d][1...)
Show SMILES CCN(CC)c1nc2sc(C(N)=O)c(C)c2c(=O)o1
Show InChI InChI=1S/C12H15N3O3S/c1-4-15(5-2)12-14-10-7(11(17)18-12)6(3)8(19-10)9(13)16/h4-5H2,1-3H3,(H2,13,16)
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n/an/an/a 620n/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against human leukocyte elastase


J Med Chem 42: 5437-47 (2000)


Article DOI: 10.1021/jm991108w
BindingDB Entry DOI: 10.7270/Q2K936RG
More data for this
Ligand-Target Pair
Coagulation factor XIII


(Homo sapiens (Human))
BDBM50033803
PNG
(CHEMBL3358150)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C179H267N45O48S/c1-14-96(11)144(217-157(252)119(82-93(5)6)207-150(245)110(60-64-137(231)232)197-159(254)126(91-225)215-148(243)108(42-26-71-193-177(186)187)199-161(256)128-46-30-76-221(128)171(266)115(43-27-72-194-178(188)189)202-146(241)104-38-20-19-37-103(104)142-105-57-55-101(227)86-133(105)272-134-87-102(228)56-58-106(134)142)167(262)205-114(40-22-24-69-181)170(265)220-75-31-47-129(220)162(257)200-112(67-80-273-13)152(247)208-122(89-140(237)238)156(251)209-123(90-141(239)240)158(253)218-145(97(12)15-2)168(263)212-120(84-99-51-53-100(226)54-52-99)154(249)196-109(59-63-135(182)229)149(244)203-116(44-28-73-195-179(190)191)172(267)222-77-34-50-132(222)165(260)216-143(95(9)10)166(261)201-111(61-65-138(233)234)151(246)214-125(85-98-35-17-16-18-36-98)174(269)224-79-33-49-131(224)164(259)211-121(88-136(183)230)155(250)213-124(83-94(7)8)173(268)223-78-32-48-130(223)163(258)210-118(81-92(3)4)153(248)204-113(39-21-23-68-180)169(264)219-74-29-45-127(219)160(255)198-107(41-25-70-192-176(184)185)147(242)206-117(175(270)271)62-66-139(235)236/h16-20,35-38,51-58,86-87,92-97,107-132,143-145,225-227H,14-15,21-34,39-50,59-85,88-91,180-181H2,1-13H3,(H2,182,229)(H2,183,230)(H,196,249)(H,197,254)(H,198,255)(H,199,256)(H,200,257)(H,201,261)(H,202,241)(H,203,244)(H,204,248)(H,205,262)(H,206,242)(H,207,245)(H,208,247)(H,209,251)(H,210,258)(H,211,259)(H,212,263)(H,213,250)(H,214,246)(H,215,243)(H,216,260)(H,217,252)(H,218,253)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,270,271)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)/t96-,97-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-/m0/s1
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n/an/an/a 800n/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to recombinant F13A (unknown origin) by microscale thermophoresis method


J Med Chem 57: 10355-65 (2014)


Article DOI: 10.1021/jm501058g
BindingDB Entry DOI: 10.7270/Q2PV6MZQ
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50011525
PNG
(CHEMBL2396787)
Show SMILES [Na+].CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS([O-])(=O)=O)cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12
Show InChI InChI=1S/C40H40O18S.Na/c1-8-49-31-17-26-23(14-32(31)58-59(44,45)46)37(40(43)52-11-4)34(57-26)19-54-30-13-22-25(16-28(30)48-7)56-33(36(22)39(42)51-10-3)18-53-29-12-21-24(15-27(29)47-6)55-20(5)35(21)38(41)50-9-2;/h12-17H,8-11,18-19H2,1-7H3,(H,44,45,46);/q;+1/p-1
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n/an/an/a 1.20E+3n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to fluorescein-EGR-labeled human factor-11a by fluorescence spectroscopic analysis


J Med Chem 57: 3559-69 (2014)


Article DOI: 10.1021/jm5002698
BindingDB Entry DOI: 10.7270/Q2QR4ZNB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124861
PNG
(2-[2,4-bis(sulfonatooxy)phenyl]-4-oxo-3,5-bis(sulf...)
Show SMILES [O-]S(=O)(=O)Oc1ccc(c(OS([O-])(=O)=O)c1)-c1oc2cc(OS([O-])(=O)=O)cc(OS([O-])(=O)=O)c2c(=O)c1OS([O-])(=O)=O
Show InChI InChI=1S/C15H10O22S5/c16-13-12-10(4-7(34-39(20,21)22)5-11(12)36-41(26,27)28)32-14(15(13)37-42(29,30)31)8-2-1-6(33-38(17,18)19)3-9(8)35-40(23,24)25/h1-5H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)/p-5
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n/an/an/a 1.80E+3n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant of factor Xa inhibition


Bioorg Med Chem Lett 13: 679-83 (2003)


Article DOI: 10.1016/s0960-894x(02)01055-7
BindingDB Entry DOI: 10.7270/Q20865VX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50421638
PNG
(CHEMBL2303825)
Show SMILES CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]1NS(O)(=O)=O
Show InChI InChI=1S/C19H34N2O30S5/c1-43-17-7(21-53(31,32)33)13(51-56(40,41)42)12(5(47-17)3-45-55(37,38)39)48-19-11(25)10(24)14(15(50-19)16(26)27)49-18-6(20-52(28,29)30)9(23)8(22)4(46-18)2-44-54(34,35)36/h4-15,17-25H,2-3H2,1H3,(H,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,17+,18-,19-/m1/s1
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n/an/an/a 2.00E+3n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant of factor Xa inhibition


Bioorg Med Chem Lett 13: 679-83 (2003)


Article DOI: 10.1016/s0960-894x(02)01055-7
BindingDB Entry DOI: 10.7270/Q20865VX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50118798
PNG
((+/-)-CS Sulfuric acid mono-[2-(3,4-bis-sulfooxy -...)
Show SMILES [O-]S(=O)(=O)O[C@@H]1Cc2c(OS([O-])(=O)=O)cc(OS([O-])(=O)=O)cc2O[C@H]1c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1
Show InChI InChI=1S/C15H14O21S5/c16-37(17,18)32-8-4-11-9(12(5-8)34-39(22,23)24)6-14(36-41(28,29)30)15(31-11)7-1-2-10(33-38(19,20)21)13(3-7)35-40(25,26)27/h1-5,14-15H,6H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/p-5/t14-,15+/m1/s1
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n/an/an/a 3.50E+3n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant of factor Xa inhibition


Bioorg Med Chem Lett 13: 679-83 (2003)


Article DOI: 10.1016/s0960-894x(02)01055-7
BindingDB Entry DOI: 10.7270/Q20865VX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50011523
PNG
(CHEMBL3262555)
Show SMILES [Na+].CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OCC)c(OS([O-])(=O)=O)cc4c3C(=O)OCC)cc12
Show InChI InChI=1S/C27H28O13S.Na/c1-6-34-21-12-18-16(10-22(21)40-41(30,31)32)25(27(29)36-8-3)23(39-18)13-37-20-9-15-17(11-19(20)33-5)38-14(4)24(15)26(28)35-7-2;/h9-12H,6-8,13H2,1-5H3,(H,30,31,32);/q;+1/p-1
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n/an/an/a 4.50E+3n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to fluorescein-EGR-labeled human factor-11a by fluorescence spectroscopic analysis


J Med Chem 57: 3559-69 (2014)


Article DOI: 10.1021/jm5002698
BindingDB Entry DOI: 10.7270/Q2QR4ZNB
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50084228
PNG
(2-(diethylamino)-5-methyl-4H-thieno[2,3-d][1,3]oxa...)
Show SMILES CCN(CC)c1nc2scc(C)c2c(=O)o1
Show InChI InChI=1S/C11H14N2O2S/c1-4-13(5-2)11-12-9-8(10(14)15-11)7(3)6-16-9/h6H,4-5H2,1-3H3
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n/an/an/a 5.50E+3n/an/an/an/an/a



University of Leipzig

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against human leukocyte elastase


J Med Chem 42: 5437-47 (2000)


Article DOI: 10.1021/jm991108w
BindingDB Entry DOI: 10.7270/Q2K936RG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124864
PNG
((2S,3S)-2-[3,4-bis(sulfonatooxy)phenyl]-3,5-bis(su...)
Show SMILES [O-]S(=O)(=O)O[C@H]1Cc2c(OS([O-])(=O)=O)cc(OS([O-])(=O)=O)cc2O[C@H]1c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1
Show InChI InChI=1S/C15H14O21S5/c16-37(17,18)32-8-4-11-9(12(5-8)34-39(22,23)24)6-14(36-41(28,29)30)15(31-11)7-1-2-10(33-38(19,20)21)13(3-7)35-40(25,26)27/h1-5,14-15H,6H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/p-5/t14-,15-/m0/s1
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n/an/an/a 1.07E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant of factor Xa inhibition


Bioorg Med Chem Lett 13: 679-83 (2003)


Article DOI: 10.1016/s0960-894x(02)01055-7
BindingDB Entry DOI: 10.7270/Q20865VX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124862
PNG
(2-[3,4-bis(sulfonatooxy)phenyl]-4-oxo-3,5-bis(sulf...)
Show SMILES [O-]S(=O)(=O)Oc1cc(OS([O-])(=O)=O)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C15H10O22S5/c16-13-12-10(4-7(33-38(17,18)19)5-11(12)36-41(26,27)28)32-14(15(13)37-42(29,30)31)6-1-2-8(34-39(20,21)22)9(3-6)35-40(23,24)25/h1-5H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)/p-5
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n/an/an/a 1.70E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant of factor Xa inhibition


Bioorg Med Chem Lett 13: 679-83 (2003)


Article DOI: 10.1016/s0960-894x(02)01055-7
BindingDB Entry DOI: 10.7270/Q20865VX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50118798
PNG
((+/-)-CS Sulfuric acid mono-[2-(3,4-bis-sulfooxy -...)
Show SMILES [O-]S(=O)(=O)O[C@@H]1Cc2c(OS([O-])(=O)=O)cc(OS([O-])(=O)=O)cc2O[C@H]1c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1
Show InChI InChI=1S/C15H14O21S5/c16-37(17,18)32-8-4-11-9(12(5-8)34-39(22,23)24)6-14(36-41(28,29)30)15(31-11)7-1-2-10(33-38(19,20)21)13(3-7)35-40(25,26)27/h1-5,14-15H,6H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/p-5/t14-,15+/m1/s1
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n/an/an/a 2.61E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant of factor Xa inhibition


Bioorg Med Chem Lett 13: 679-83 (2003)


Article DOI: 10.1016/s0960-894x(02)01055-7
BindingDB Entry DOI: 10.7270/Q20865VX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50427853
PNG
(CHEMBL2326345)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)-c1nc2ccccc2c(=O)n1CCCCCn1cc(Cn2c(nc3ccccc3c2=O)-c2ccc(OS(O)(=O)=O)cc2)nn1
Show InChI InChI=1S/C36H31N7O10S2/c44-35-29-8-2-4-10-31(29)37-33(24-12-16-27(17-13-24)52-54(46,47)48)42(35)21-7-1-6-20-41-22-26(39-40-41)23-43-34(38-32-11-5-3-9-30(32)36(43)45)25-14-18-28(19-15-25)53-55(49,50)51/h2-5,8-19,22H,1,6-7,20-21,23H2,(H,46,47,48)(H,49,50,51)
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n/an/an/a 3.70E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a-DEGR by spectrofluorometry


J Med Chem 56: 2415-28 (2013)


Article DOI: 10.1021/jm301757v
BindingDB Entry DOI: 10.7270/Q27M0989
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50427852
PNG
(CHEMBL2326346)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)-c1nc2ccccc2c(=O)n1CCCCCCn1cc(Cn2c(nc3ccccc3c2=O)-c2ccc(OS(O)(=O)=O)cc2)nn1
Show InChI InChI=1S/C37H33N7O10S2/c45-36-30-9-3-5-11-32(30)38-34(25-13-17-28(18-14-25)53-55(47,48)49)43(36)22-8-2-1-7-21-42-23-27(40-41-42)24-44-35(39-33-12-6-4-10-31(33)37(44)46)26-15-19-29(20-16-26)54-56(50,51)52/h3-6,9-20,23H,1-2,7-8,21-22,24H2,(H,47,48,49)(H,50,51,52)
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n/an/an/a 3.80E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a-DEGR by spectrofluorometry


J Med Chem 56: 2415-28 (2013)


Article DOI: 10.1021/jm301757v
BindingDB Entry DOI: 10.7270/Q27M0989
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50427855
PNG
(CHEMBL2326343)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)-c1nc2ccccc2c(=O)n1CCCCn1cc(Cn2c(nc3ccccc3c2=O)-c2ccc(OS(O)(=O)=O)cc2)nn1
Show InChI InChI=1S/C35H29N7O10S2/c43-34-28-7-1-3-9-30(28)36-32(23-11-15-26(16-12-23)51-53(45,46)47)41(34)20-6-5-19-40-21-25(38-39-40)22-42-33(37-31-10-4-2-8-29(31)35(42)44)24-13-17-27(18-14-24)52-54(48,49)50/h1-4,7-18,21H,5-6,19-20,22H2,(H,45,46,47)(H,48,49,50)
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n/an/an/a 8.40E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a-DEGR by spectrofluorometry


J Med Chem 56: 2415-28 (2013)


Article DOI: 10.1021/jm301757v
BindingDB Entry DOI: 10.7270/Q27M0989
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50427854
PNG
(CHEMBL2326344)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)-c1nc2ccccc2c(=O)n1Cc1cn(CCCCn2c(nc3ccccc3c2=O)-c2cccc(OS(O)(=O)=O)c2)nn1
Show InChI InChI=1S/C35H29N7O10S2/c43-34-28-10-1-3-12-30(28)37-33(24-8-7-9-27(20-24)52-54(48,49)50)41(34)19-6-5-18-40-21-25(38-39-40)22-42-32(36-31-13-4-2-11-29(31)35(42)44)23-14-16-26(17-15-23)51-53(45,46)47/h1-4,7-17,20-21H,5-6,18-19,22H2,(H,45,46,47)(H,48,49,50)
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n/an/an/a 9.10E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a-DEGR by spectrofluorometry


J Med Chem 56: 2415-28 (2013)


Article DOI: 10.1021/jm301757v
BindingDB Entry DOI: 10.7270/Q27M0989
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50421637
PNG
(CHEMBL2303826)
Show SMILES CO[C@@H]1O[C@H]([C@@H](O[C@H]2OC(COS(O)(=O)=O)=C[C@H](OS(O)(=O)=O)[C@H]2NS(O)(=O)=O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O
Show InChI InChI=1S/C13H21NO22S4/c1-30-13-9(36-40(27,28)29)7(15)8(10(34-13)11(16)17)33-12-6(14-37(18,19)20)5(35-39(24,25)26)2-4(32-12)3-31-38(21,22)23/h2,5-10,12-15H,3H2,1H3,(H,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t5-,6+,7-,8-,9+,10+,12+,13+/m0/s1
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n/an/an/a 9.50E+4n/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant of factor Xa inhibition


Bioorg Med Chem Lett 13: 679-83 (2003)


Article DOI: 10.1016/s0960-894x(02)01055-7
BindingDB Entry DOI: 10.7270/Q20865VX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096105
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C22H17F3N8O3S/c23-22(24,25)18-9-16(33(32-18)14-5-3-4-12(8-14)19(26)27)20(34)31-21-29-10-13(11-30-21)15-6-1-2-7-17(15)37(28,35)36/h1-11H,(H3,26,27)(H2,28,35,36)(H,29,30,31,34)
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0.00100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17129
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2)c1Cl
Show InChI InChI=1S/C22H18Cl3N5O3S/c1-33-16-7-14(24)6-15(21(31)28-17-3-2-13(23)8-27-17)19(16)29-22(32)20-18(25)12(10-34-20)9-30-5-4-26-11-30/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17127
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2SC)c1Cl
Show InChI InChI=1S/C23H20Cl3N5O3S2/c1-34-16-8-14(25)7-15(21(32)29-17-4-3-13(24)9-28-17)19(16)30-22(33)20-18(26)12(11-36-20)10-31-6-5-27-23(31)35-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17122
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCC2)c1Cl
Show InChI InChI=1S/C24H22Cl3N5O3S/c1-32(19-4-3-7-28-19)11-13-12-36-22(20(13)27)24(34)31-21-16(8-15(26)9-17(21)35-2)23(33)30-18-6-5-14(25)10-29-18/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,31,34)(H,29,30,33)
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0.00400n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50034582
PNG
(CHEMBL2448441 | Peptide boronate)
Show SMILES Br.CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)C(CCC\C(S)=N\N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C37H50BN5O6S.BrH/c1-36(2)26-21-29(36)37(3)30(22-26)48-38(49-37)31(17-10-18-32(50)42-39)41-33(44)28-16-11-19-43(28)34(45)27(20-24-12-6-4-7-13-24)40-35(46)47-23-25-14-8-5-9-15-25;/h4-9,12-15,26-31H,10-11,16-23,39H2,1-3H3,(H,40,46)(H,41,44)(H,42,50);1H/t26?,27-,28-,29?,30+,31?,37-;/m0./s1
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0.00420n/an/an/an/an/an/an/an/a



Thrombosis Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


J Med Chem 38: 1511-22 (1995)


Article DOI: 10.1021/jm00009a012
BindingDB Entry DOI: 10.7270/Q2QR4W57
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096099
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00500n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17135
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 53: 6243-74 (2010)


Article DOI: 10.1021/jm100146h
BindingDB Entry DOI: 10.7270/Q2CR5VBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50377655
PNG
(CHEMBL260160)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1F)-n1ccccc1=O
Show InChI InChI=1S/C25H17Cl2FN4O4/c1-36-20-11-15(27)10-18(25(35)30-21-8-5-14(26)13-29-21)23(20)31-24(34)17-7-6-16(12-19(17)28)32-9-3-2-4-22(32)33/h2-13H,1H3,(H,31,34)(H,29,30,35)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17136
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C24H21Cl3N6O3S/c1-3-28-24-29-6-7-33(24)11-13-12-37-21(19(13)27)23(35)32-20-16(8-15(26)9-17(20)36-2)22(34)31-18-5-4-14(25)10-30-18/h4-10,12H,3,11H2,1-2H3,(H,28,29)(H,32,35)(H,30,31,34)
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0.00500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17135
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.00500n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM17134
PNG
(4-[(2-amino-1H-imidazol-1-yl)methyl]-3-chloro-N-{4...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2N)c1Cl
Show InChI InChI=1S/C22H17Cl3N6O3S/c1-34-15-7-13(24)6-14(20(32)29-16-3-2-12(23)8-28-16)18(15)30-21(33)19-17(25)11(10-35-19)9-31-5-4-27-22(31)26/h2-8,10H,9H2,1H3,(H2,26,27)(H,30,33)(H,28,29,32)
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0.00600n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17111
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
Show InChI InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
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0.00700n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50096101
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cn2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H21N7O3S/c1-14-11-19(30(29-14)17-6-4-5-15(12-17)22(24)25)23(31)28-21-10-9-16(13-27-21)18-7-2-3-8-20(18)34(26,32)33/h2-13H,1H3,(H3,24,25)(H2,26,32,33)(H,27,28,31)
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0.00700n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096091
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O3S/c1-16-14-22(30(29-16)20-7-5-6-18(15-20)24(26)27)25(31)28-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(2,32)33/h3-15H,1-2H3,(H3,26,27)(H,28,31)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036480
PNG
(2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...)
Show SMILES CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)S2(=O)=O
Show InChI InChI=1S/C24H26Cl2N2O7S/c1-15(2)16-4-3-5-19-20(16)23(29)28(36(19,31)32)14-35-24(30)21-17(25)6-7-18(22(21)26)34-13-10-27-8-11-33-12-9-27/h3-7,15H,8-14H2,1-2H3
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0.00800n/an/an/an/an/an/an/an/a



Sterling Winthrop Inc.

Curated by ChEMBL


Assay Description
Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant


J Med Chem 38: 739-44 (1995)


Article DOI: 10.1021/jm00005a001
BindingDB Entry DOI: 10.7270/Q2W66JTD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17137
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(Cn2ccnc2NC(C)C)c1Cl
Show InChI InChI=1S/C25H23Cl3N6O3S/c1-13(2)31-25-29-6-7-34(25)11-14-12-38-22(20(14)28)24(36)33-21-17(8-16(27)9-18(21)37-3)23(35)32-19-5-4-15(26)10-30-19/h4-10,12-13H,11H2,1-3H3,(H,29,31)(H,33,36)(H,30,32,35)
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0.00800n/an/an/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
BindingDB Entry DOI: 10.7270/Q2J101F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096110
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)cc1
Show InChI InChI=1S/C25H20F3N5O3S/c1-37(35,36)21-8-3-2-7-19(21)15-9-11-17(12-10-15)31-24(34)20-14-22(25(26,27)28)32-33(20)18-6-4-5-16(13-18)23(29)30/h2-14H,1H3,(H3,29,30)(H,31,34)
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0.00800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096108
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50096085
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Cl)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21ClN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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0.00900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 44: 566-78 (2001)


Article DOI: 10.1021/jm000409z
BindingDB Entry DOI: 10.7270/Q2RF5VQK
More data for this
Ligand-Target Pair
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